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PUBCHEM-ZINC01954043

 MMsINC code: MMs02834343
Type: Neutral
Formula: C25H24ClN3O4
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)Nc2cc(ccc2)C(=O)C)C(=O)N(C1=O)C1CCCCC
1
InChI:   InChI=1/C25H24ClN3O4/c1-15(30)16-7-5-10-19(13-16)28-23(31)17-8-6-9-18(14-17)27-22-21(26)24(32)29(25(22)33)20-11-3-2-4-12-20/h5-10,13-14,20,27H,2-4,11-12H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.937 g/mol  logS: -6.93967  SlogP: 4.8142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0463456  Sterimol/B1: 2.31802  Sterimol/B2: 2.90118  Sterimol/B3: 4.79925
  Sterimol/B4: 12.1162  Sterimol/L: 16.7124 
 
 Surface and Volume Properties
  Accessible surface: 738.682  Positive charged surface: 412.037  Negative charged surface: 326.645  Volume: 424
  Hydrophobic surface: 597.151  Hydrophilic surface: 141.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.